Simulation study of mesoscale cooperative phenomena in ionic liquids - slow relaxation and interface fluctuation

2023 Fiscal Year Final Research Report

• Project/Area Number: 18K13513
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 13040:Biophysics, chemical physics and soft matter physics-related
• Research Institution: University of Hyogo (2023); The University of Tokyo (2019-2022); Tohoku University (2018)
• Principal Investigator: Hayato Shiba 兵庫県立大学, 情報科学研究科, 准教授 (20549563)
• Project Period (FY): 2018-04-01 – 2024-03-31
• Keywords: イオン液体 / 電解質キャパシタ / 電圧一定アンサンブル / 回転緩和

Outline of Final Research Achievements

Owing to the existence of polar and nonpolar part with cations, ionic liquids often exhibit nanoscale heterogeneity in their structure, which allows them to behave in a complex manner. In this research, we have conducted molecular dynamics simulations of a nanoscale ionic-liquid capacitor by using a numerical technique that allows for a constant potential between the cathode and the anode. We have revealed how interfacial adsorption of ionic liquids on the electrode affects the formation of electric double layer under nanoscale confinement. We also developed a relaxation analysis method that can probe coupling or decoupling of translational and rotational relaxation in alkylimidazolium ionic liquids.

Free Research Field

計算物性物理

Academic Significance and Societal Importance of the Research Achievements

また本研究課題を通して、イオン液体のナノスケール・メソスケールにおける性質を分子論的に理解の基盤構築に寄与したと考えられる。また、電極間距離に依存したキャパシタンスの振る舞いについての結果は、今後の電気二重層キャパシタのエネルギー密度向上などへの指針を与えるのに寄与する重要な知見を与える。